vernolate_CONF83_gas

Title:	vernolate_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365622
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF83_gas
S	-1.169753	-0.589796	-0.926034
O	-0.977371	1.501561	0.677292
N	0.992600	0.516406	0.165380
C	1.731600	-0.561348	-0.464030
C	1.718148	1.447330	1.019867
C	1.847269	-1.811985	0.399361
C	1.978188	2.801262	0.370497
C	-0.352927	0.640428	0.102447
C	2.634472	-2.908568	-0.301586
C	2.787376	2.721418	-0.915004
C	-2.897007	-0.115359	-0.646625
C	-3.484999	-0.641413	0.653731
C	-3.541188	-2.158324	0.732957
H	2.727914	-0.183061	-0.703284
H	1.280040	-0.808034	-1.428054
H	2.667239	0.972260	1.279975
H	1.170182	1.586134	1.952455
H	2.327997	-1.554320	1.347441
H	0.845245	-2.169786	0.645374
H	1.023351	3.294639	0.183257
H	2.505454	3.421759	1.100546
H	2.152056	-3.207881	-1.233231
H	3.647456	-2.582968	-0.544945
H	2.717961	-3.796966	0.323393
H	2.969680	3.714791	-1.324464
H	3.760665	2.254109	-0.749884
H	2.266241	2.147764	-1.682204
H	-3.433591	-0.522056	-1.506831
H	-2.963191	0.970170	-0.699754
H	-2.920496	-0.233930	1.493033
H	-4.496422	-0.233739	0.743146
H	-4.137329	-2.578254	-0.079294
H	-2.544983	-2.597268	0.673261
H	-3.989717	-2.484297	1.671146

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C8	1.799564
S1	C11	1.812889
O2	C8	1.209102
N3	C8	1.352695
N3	C4	1.450459
N3	C5	1.457116
C4	H15	1.092750
C4	H14	1.092239
C4	C6	1.524112
C5	H16	1.092759
C5	C7	1.523953
C5	H17	1.090529
C6	C9	1.521023
C6	H18	1.093776
C6	H19	1.092060
C7	H21	1.093617
C7	C10	1.521076
C7	H20	1.090960
C9	H24	1.089413
C9	H22	1.090998
C9	H23	1.091502
C10	H26	1.092215
C10	H25	1.089808
C10	H27	1.090530
C11	H29	1.088842
C11	C12	1.520984
C11	H28	1.092373
C12	H30	1.090474
C12	C13	1.520017
C12	H31	1.094152
C13	H33	1.090257
C13	H34	1.089787
C13	H32	1.091548

Total SCF energy

	Value	Units
Total Energy	-921.97909147	Eh
Nuclear Repulsion	982.62227453	Eh
Electronic Energy	-1904.60136600	Eh
One Electron Energy	-3210.91390932	Eh
Two Electron Energy	1306.31254332	Eh
Potential Energy	-1840.76412296	Eh
Kinetic Energy	918.78503149	Eh
Virial Ratio	2.00347640
Dispersion correction	-0.013954210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.37648	-6.68795	0.68853
y	-4.33036	3.89186	-0.43850
z	1.76038	-1.83636	-0.07597
μ [Debye]			2.08386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97909147	Eh
Final Single Point Energy	-921.99304568
Nuclear Repulsion	982.62227453	Eh
Dispersion correction	-0.013954210	Eh

Report data

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